2-Bromobutyric acid 2-Bromobutyric acid

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:80-58-0

MDL number:MFCD00004216

EINECS number:201-294-5

RTECS number:None

BRN number:1720950

PubChem number:24850121

Physical property data

1. Properties: colorless or slightly yellow oily liquid.

2. Density (g/mL, 25/4℃): 1.5669

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): -4

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 33.3kPa): 181～ 182

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturation Vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (% , V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in ethanol and ether, soluble in 15 of water.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 29.83

2. Molar volume (cm³/mol): 102.7

3. Isotonic specific volume (90.2K ): 262.6

4. Surface tension (dyne/cm): 42.6

5. Polarizability (10^-24cm³): 11.82

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Topological molecular polar surface area (TPSA): 37.3

6. Number of heavy atoms: 7

7. Surface charge: 0

8. Complexity: 72.1

9. Number of isotope atoms: 0

10. Determine the number of atomic stereocenters : 0

11. The number of uncertain stereocenters of atoms: 1

12. The number of determined stereocenters of chemical bonds: 0

13. UncertaintyNumber of stereocenters: 0

14. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

This product should be sealed and stored away from light.

Synthesis method

It is obtained by bromination of butyric acid. Put n-butyric acid and phosphorus trichloride into an enamel jar first. When heated to 100°C, slowly drop in bromine. Control the temperature at 100-120°C. After adding, keep it warm for 8 hours. Add hydrobromic acid for 18 hours. Wash with water and distillate to obtain the finished product.

Purpose

Organic Synthesis.